(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

C18H25NO — CID 162398954

IUPAC(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)c2ccncc2)C(C)(C)CCC1
InChIInChI=1S/C18H25NO/c1-14-6-5-10-17(2,3)16(14)7-11-18(4,20)15-8-12-19-13-9-15/h7-9,11-13,20H,5-6,10H2,1-4H3/b11-7+
InChIKeySVYJVYYHCZDHJL-YRNVUSSQSA-N
MW271.40 g/mol
LogP4.37
Rot. Bonds3

About (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol

(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (PubChem CID 162398954) has the molecular formula C18H25NO and a molecular weight of 271.40 g/mol. Its IUPAC name is (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.

Molecular Properties

Compound Name(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
PubChem CID162398954
Molecular FormulaC18H25NO
Molecular Weight271.40 g/mol
Exact Mass271.19
IUPAC Name(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol
SMILESCC1=C(/C=C/C(C)(O)c2ccncc2)C(C)(C)CCC1
InChIInChI=1S/C18H25NO/c1-14-6-5-10-17(2,3)16(14)7-11-18(4,20)15-8-12-19-13-9-15/h7-9,11-13,20H,5-6,10H2,1-4H3/b11-7+
InChIKeySVYJVYYHCZDHJL-YRNVUSSQSA-N
XLogP4.37
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.40
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The IUPAC name of (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol (CID 162398954) is (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol.
What is the SMILES notation for (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The canonical SMILES for (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is CC1=C(/C=C/C(C)(O)c2ccncc2)C(C)(C)CCC1.
What is the InChIKey of (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
The InChIKey is SVYJVYYHCZDHJL-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H25NO/c1-14-6-5-10-17(2,3)16(14)7-11-18(4,20)15-8-12-19-13-9-15/h7-9,11-13,20H,5-6,10H2,1-4H3/b11-7+.
What are the key properties of (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol?
(E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol has a molecular weight of 271.40 g/mol, XLogP of 4.37, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-pyridin-4-yl-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-2-ol is sourced from PubChem (CID 162398954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).